4245792 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 18 18 18 20 20 20 21 21 21 16 17 17 18 15 19 20 19 15 16 33 8 16 17 10 11 15 22 12 23 24 13 25 26 14 27 28 14 29 30 31 32 19 34 35 21 36 37 38 39 40 1 1 1 1 2 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 0.1114 3.1383 -2.8277 6.2822 6.112 -2.1472 -0.0543 1.2992 -4.463 -4.9764 -5.3522 -6.4406 -6.8153 -7.3224 -3.0535 -0.7557 1.5231 4.1244 5.6009 7.7091 8.3077 -4.4869 -4.3701 -4.8649 -5.2846 -5.0068 -6.7927 -6.53 -6.9261 -7.4304 -8.352 -7.3454 -2.4912 3.9155 3.8686 8.0093 8.0591 8.0013 7.9523 9.3998 -1.8908 -1.5902 1.6924 0.7801 -1.4951 -0.5467 0.6428 0.3541 -0.003 -0.4083 1.0682 -0.8373 0.6354 0.2352 0.4988 -0.4366 -0.9312 -0.087 -0.3927 0.6685 2.0432 -0.8838 -1.2285 0.4294 2.0094 1.2888 -1.0528 -1.7681 -0.2113 1.4511 -0.1319 1.1186 -1.4943 0.6117 0.3668 0.0055 0.2529 2.7228 2.4795 1.9946 0.3637 0.2426 -0.0465 -0.1699 0.1528 0.2399 0.0196 0.0236 0.227 -1.1565 0.8626 -1.1115 0.903 -0.4793 0.1225 0.1863 0.1945 0.0099 0.0131 -0.1944 -0.4033 0.8834 -1.56 -1.8577 0.3013 1.8802 -2.1266 -0.538 1.5916 1.2994 -0.4024 -1.1294 0.3726 0.8262 -0.9527 -1.0135 0.7572 0.3988 -1.3426 -0.4272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0040C92000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 20.705 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 17167863084735868152 10066227 49 16414929539501311686 10299344 5 18060137626362223782 10595046 47 18271243820272171690 106641 1 17458350761900289457 10968037 39 18411980261304189471 11315181 36 18344146995530426473 11524674 6 14620788315193854045 11638347 137 16298381345706459560 12091667 2 18202003223039230027 12236239 1 18202562852297350007 13073987 5 17023459737938781144 13288520 33 17561078108399735855 13533116 47 18336821979761923602 14123256 10 18409165510766839206 14251764 18 18342738520481267040 14251764 46 18333450936754751235 14344974 204 12174466267272385077 14428016 86 18407762543696007696 14729087 3 16588016905749188735 14849402 71 18341335573351086248 15183329 4 16988849367128821714 15419008 47 16443059504298321061 15716309 27 18343300336537052271 17093844 174 17095525081221402121 18681886 176 17774993622747738851 19489759 90 13623533437970385247 195137 175 18059861649334211393 20157964 124 18334295354113319874 20281389 69 18040714754153769540 20735858 18 13984661460544430896 21150785 3 17918275372409022382 21521721 280 18335704931560774570 220451 1 17560797706648352343 22224240 67 17530965795696751730 2297311 6 15913327983828200699 23035841 295 17703786994764494511 23081809 10 18272649009049156314 23402539 116 18131627864416692789 23559900 14 18335978778754604193 246663 6 12679466400089187924 28498 318 10519991452364401896 34797466 226 18131357388946153598 4073 2 18334862731276554450 4325135 7 18272368668122854645 4340502 62 16153429424407001010 445580 167 18341608239523244404 445580 37 16988570069658338873 5470011 282 14692574356157395536 5758199 1 18411139129865030426 59682541 35 17967821573806425105 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 407.32 24.89 1.63 0.85 20.4 0.04 0.08 -9.76 3.28 2.11 -0.07 -1.22 0.02 -1.37 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 801.286 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 69 124 36 114 162 33 50 58 52 139 174 186 44 23 118 194 146 203 206 145 239 209 20 190 7 41 236 187 102 90 218 82 61 219 2 168 210 182 88 29 87 16 228 34 171 48 12 227 63 175 176 111 101 188 169 121 193 144 205 163 4 108 154 223 54 8 65 177 45 137 167 165 37 153 53 86 110 238 164 72 89 56 136 230 226 135 81 73 11 156 96 207 79 179 180 80 123 232 160 166 142 70 185 71 19 85 202 83 42 143 125 130 134 28 126 103 149 117 75 198 66 217 178 184 213 107 140 235 46 201 215 199 3 183 62 18 181 21 113 192 127 106 189 237 51 74 211 10 159 68 6 109 233 105 38 84 212 224 157 93 128 14 216 151 30 196 27 97 155 161 112 26 43 104 9 77 220 15 141 35 173 22 76 131 132 92 25 170 197 49 100 234 40 147 129 120 222 229 55 24 31 195 191 99 17 221 200 122 57 13 214 32 208 116 119 231 94 172 204 225 60 5 95 115 91 59 150 67 39 47 78 138 158 148 98 133 152 64 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.08 15 0.57 16 0.44 17 0.43 18 0.29 19 0.66 2 -0.29 20 0.28 3 -0.57 33 0.37 4 -0.43 5 -0.57 6 -0.49 7 -0.34 8 -0.34 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 3 acceptor 1 5 acceptor 1 6 donor 1 8 acceptor 5 1 7 8 16 17 rings 6 9 10 11 12 13 14 rings 21 0 0 0 0 0 0 0 1 3